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Substance Name: 2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2H-1-benzopyran-3-yl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)
RN: 87813-91-0
InChIKey: IYTJTDNTIZCPBD-WLHGVMLRSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C24-H29-F-N6-O.C4-H4-O4

Molecular Weight

  • 552.6037
 
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Names and Synonyms

Synonym

  • 1-(2,4-Bis-allylaminopyrimidin-6-yl)-4-((5-fluorochrom-3-ene-3-yl)methyl)piperazine fumarate

Systematic Name

  • 2,4-Pyrimidinediamine, 6-(4-((5-fluoro-2H-1-benzopyran-3-yl)methyl)-1-piperazinyl)-N,N'-di-2-propenyl-, (E)-2-butenedioate (1:1)

Registry Numbers

CAS Registry Number

  • 87813-91-0

System Generated Number

  • 0087813910

Molecular Formulas

Molecular Formula

  • C24-H29-F-N6-O.C4-H4-O4

Molecular Formula Fragments

  • C24-H29-F-N6-O
  • C4-H4-O4
  • COMPONENT

Structure Descriptors

InChI

1S/C24H29FN6O.C4H4O4/c1-3-8-26-22-15-23(29-24(28-22)27-9-4-2)31-12-10-30(11-13-31)16-18-14-19-20(25)6-5-7-21(19)32-17-18;5-3(6)1-2-4(7)8/h3-7,14-15H,1-2,8-13,16-17H2,(H2,26,27,28,29);1-2H,(H,5,6)(H,7,8)/b;2-1+

InChIKey

IYTJTDNTIZCPBD-WLHGVMLRSA-N

Smiles

C=CCNc1cc(nc(n1)NCC=C)N2CCN(CC2)CC3=Cc4c(cccc4F)OC3.C(=C/C(=O)O)\C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   United States Patent Document. Vol. #4529729,